Information card for entry 4307694

Structure parameters

• Formula: C12 H16 N4 O2
• Calculated formula: C12 H16 N4 O2
• SMILES: C1(=O)CNCCNCC(=O)Nc2ccccc2N1
• Title of publication: Copper Complexes of New Benzodioxotetraaza Macrocycles with Potential Applications in Nuclear Medicine
• Authors of publication: Patricia Antunes; Rita Delgado; Michael G. B. Drew; Vitor Félix; Helmut Maecke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3144 - 3153
• a: 9.1455 ± 0.0013 Å
• b: 8.4625 ± 0.0012 Å
• c: 15.81 ± 0.002 Å
• α: 90°
• β: 103.57 ± 0.013°
• γ: 90°
• Cell volume: 1189.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.315
• Weighted residual factors for all reflections included in the refinement: 0.3254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No